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Molecular simulation of the crystallization of aluminum from the supercooled liquid

机译:过冷液体中铝结晶的分子模拟

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We report hybrid Monte Carlo molecular simulation results on the crystallization of aluminum from the supercooled liquid. We simulate the entire crystallization process at P=1 arm and at temperatures 20% and 15% below the melting temperature. We demonstrate that crystallization takes place according to the same mechanism for the two degrees of supercooling considered in this work. We show that both nucleation and growth proceed into a random mixing of the hexagonal close packed structure and of the face centered cubic (fcc) phase, with a predominance of the stable fcc form. The concentration of icosahedral (Ih)-like atoms in the supercooled liquid is found to remain constant throughout nucleation and growth, showing that Hi-like atoms do not play an active role in the crystallization process. We also find that the crystallization mechanism of aluminum differs from that observed for simple fluids. While nucleation of simple fluids first proceeds into the metastable body centered cubic (bcc) phase, the fraction of bcc-like atoms in aluminum crystallites always remains very low.
机译:我们报告了从过冷液体中结晶铝的混合蒙特卡洛分子模拟结果。我们模拟了在P = 1臂和低于熔化温度20%和15%的温度下的整个结晶过程。我们证明了结晶是根据本工作中考虑的两个过冷度的相同机理发生的。我们表明,成核和生长过程都以六方密堆积结构和面心立方(fcc)相的随机混合形式进行,并以稳定的fcc形式占优势。发现过冷液体中二十面体(Ih)样原子的浓度在整个成核和生长过程中保持恒定,这表明Hi样原子在结晶过程中不发挥积极作用。我们还发现,铝的结晶机理不同于简单流体的结晶机理。尽管简单流体的成核首先进入亚稳态的体心立方(bcc)相,但铝微晶中bcc类原子的比例始终保持非常低的水平。

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